(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

C21H18Cl2F3N3O5S — CID 138544316

IUPAC(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1S(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl2F3N3O5S/c1-33-20-18(29-7-15(27-28-29)9-4-13(24)17(26)14(25)5-9)19(31)16(8-30)34-21(20)35(32)10-2-3-11(22)12(23)6-10/h2-7,16,18-21,30-31H,8H2,1H3/t16-,18+,19+,20-,21-,35?/m1/s1
InChIKeyHIKCMRNFOOJABB-VXJDILCZSA-N
MW552.36 g/mol
LogP3.11
Rot. Bonds6

About (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol

(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (PubChem CID 138544316) has the molecular formula C21H18Cl2F3N3O5S and a molecular weight of 552.36 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
PubChem CID138544316
Molecular FormulaC21H18Cl2F3N3O5S
Molecular Weight552.36 g/mol
Exact Mass551.03
IUPAC Name(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol
SMILESCO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1S(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18Cl2F3N3O5S/c1-33-20-18(29-7-15(27-28-29)9-4-13(24)17(26)14(25)5-9)19(31)16(8-30)34-21(20)35(32)10-2-3-11(22)12(23)6-10/h2-7,16,18-21,30-31H,8H2,1H3/t16-,18+,19+,20-,21-,35?/m1/s1
InChIKeyHIKCMRNFOOJABB-VXJDILCZSA-N
XLogP3.11
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The IUPAC name of (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol (CID 138544316) is (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The canonical SMILES for (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@@H]1S(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
The InChIKey is HIKCMRNFOOJABB-VXJDILCZSA-N. The full InChI is InChI=1S/C21H18Cl2F3N3O5S/c1-33-20-18(29-7-15(27-28-29)9-4-13(24)17(26)14(25)5-9)19(31)16(8-30)34-21(20)35(32)10-2-3-11(22)12(23)6-10/h2-7,16,18-21,30-31H,8H2,1H3/t16-,18+,19+,20-,21-,35?/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol?
(2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol has a molecular weight of 552.36 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-6-(3,4-dichlorophenyl)sulfinyl-2-(hydroxymethyl)-5-methoxy-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxan-3-ol is sourced from PubChem (CID 138544316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).